N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide

C46H46N8O8S3 — CID 144714911

About N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide

N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide (PubChem CID 144714911) has the molecular formula C46H46N8O8S3 and a molecular weight of 935.12 g/mol. Its IUPAC name is N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide.

Molecular Properties

• Compound Name: N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide
• PubChem CID: 144714911
• Molecular Formula: C46H46N8O8S3
• Molecular Weight: 935.12 g/mol
• Exact Mass: 934.26
• IUPAC Name: N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide
• SMILES: C=CC(=O)N1C[C@H](CC2CC23CNc2c(sc4ccc(C(=O)NC5CCCN(S(=O)(=O)C=C)C5)cc24)C(=O)N3)Oc2ccc(NC(=O)c3ccc4sc5c(c4c3)NC[C@@H](C)NC5=O)cc21
• InChI: InChI=1S/C46H46N8O8S3/c1-4-37(55)54-22-30(62-34-11-10-28(18-33(34)54)50-42(56)25-8-12-35-31(15-25)38-40(63-35)44(58)49-24(3)20-47-38)17-27-19-46(27)23-48-39-32-16-26(9-13-36(32)64-41(39)45(59)52-46)43(57)51-29-7-6-14-53(21-29)65(60,61)5-2/h4-5,8-13,15-16,18,24,27,29-30,47-48H,1-2,6-7,14,17,19-23H2,3H3,(H,49,58)(H,50,56)(H,51,57)(H,52,59)/t24-,27?,29?,30+,46?/m1/s1
• InChIKey: VQFUBVODZRLZTM-PIKDIDIGSA-N
• XLogP: 5.86
• TPSA: 207.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	935.12
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide?

The IUPAC name of N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide (CID 144714911) is N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide.

What is the SMILES notation for N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide?

The canonical SMILES for N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide is C=CC(=O)N1C[C@H](CC2CC23CNc2c(sc4ccc(C(=O)NC5CCCN(S(=O)(=O)C=C)C5)cc24)C(=O)N3)Oc2ccc(NC(=O)c3ccc4sc5c(c4c3)NC[C@@H](C)NC5=O)cc21.

What is the InChIKey of N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide?

The InChIKey is VQFUBVODZRLZTM-PIKDIDIGSA-N. The full InChI is InChI=1S/C46H46N8O8S3/c1-4-37(55)54-22-30(62-34-11-10-28(18-33(34)54)50-42(56)25-8-12-35-31(15-25)38-40(63-35)44(58)49-24(3)20-47-38)17-27-19-46(27)23-48-39-32-16-26(9-13-36(32)64-41(39)45(59)52-46)43(57)51-29-7-6-14-53(21-29)65(60,61)5-2/h4-5,8-13,15-16,18,24,27,29-30,47-48H,1-2,6-7,14,17,19-23H2,3H3,(H,49,58)(H,50,56)(H,51,57)(H,52,59)/t24-,27?,29?,30+,46?/m1/s1.

What are the key properties of N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide?

N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide has a molecular weight of 935.12 g/mol, XLogP of 5.86, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide is sourced from PubChem (CID 144714911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).